Mrv0541 02241218232D          

 17 18  0  0  0  0            999 V2000
   -0.6596   -2.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4021   -1.6909    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4846   -0.8658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2271   -0.5359    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8246   -0.3709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9071    0.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2471    0.9484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2471    1.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5771    2.0208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721    1.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5771    0.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9071   -0.0409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7321   -0.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2271    0.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8971    1.2783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4946   -0.7833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9071   -1.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM033932

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC=CC2=C1C(CNC(=S)SC)=CN2

> <INCHI_IDENTIFIER>
InChI=1S/C12H14N2OS2/c1-15-10-5-3-4-9-11(10)8(6-13-9)7-14-12(16)17-2/h3-6,13H,7H2,1-2H3,(H,14,16)

> <INCHI_KEY>
JVKOHVNWMQYCIN-UHFFFAOYSA-N

> <FORMULA>
C12H14N2OS2

> <MOLECULAR_WEIGHT>
266.382

> <EXACT_MASS>
266.05475446

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
28.026190560942695

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(4-methoxy-1H-indol-3-yl)methyl](methylsulfanyl)carbothioamide

> <ALOGPS_LOGP>
2.43

> <JCHEM_LOGP>
3.1227418096666666

> <ALOGPS_LOGS>
-4.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.243797278858878

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.487158851251522

> <JCHEM_PKA_STRONGEST_BASIC>
-4.857500229977964

> <JCHEM_POLAR_SURFACE_AREA>
37.05

> <JCHEM_REFRACTIVITY>
77.4351

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.57e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(4-methoxy-1H-indol-3-yl)methyl]methylsulfanylcarbothioamide

> <JCHEM_VEBER_RULE>
1

> <NAME>
4-Methoxybrassinin

> <CAS>
129602-03-5

$$$$